bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate

C18H34O4 — CID 18618089

IUPACbis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate
SMILESCC(C)COC(=O)CC(C)(CC(=O)OCC(C)C)CC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)8-18(7,9-16(19)21-11-14(3)4)10-17(20)22-12-15(5)6/h13-15H,8-12H2,1-7H3
InChIKeyLLCWNYZFFVWWLX-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.22
Rot. Bonds10

About bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate

bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate (PubChem CID 18618089) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate
PubChem CID18618089
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate
SMILESCC(C)COC(=O)CC(C)(CC(=O)OCC(C)C)CC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)8-18(7,9-16(19)21-11-14(3)4)10-17(20)22-12-15(5)6/h13-15H,8-12H2,1-7H3
InChIKeyLLCWNYZFFVWWLX-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate?
The IUPAC name of bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate (CID 18618089) is bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate.
What is the SMILES notation for bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate?
The canonical SMILES for bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate is CC(C)COC(=O)CC(C)(CC(=O)OCC(C)C)CC(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate?
The InChIKey is LLCWNYZFFVWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-13(2)8-18(7,9-16(19)21-11-14(3)4)10-17(20)22-12-15(5)6/h13-15H,8-12H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate?
bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-methyl-3-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 18618089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).